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Author SHA1 Message Date
calandra cc6d6aee83 The file spectra_manipulation.f90 has been renamed in spectra_correction.f90 
The Makefile has been changed accordingly


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12947 c92efa57-630b-4861-b058-cf58834340f0
 2016-09-11 10:52:51 +00:00
nvarini 7ea982ea34 Added LDFLAGS to build molecularnexafs. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12897 c92efa57-630b-4861-b058-cf58834340f0
 2016-09-01 08:01:11 +00:00
giannozz 6468059ea3 Ooops ... forgot to change the arguments of divide_et_impera 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12894 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-31 17:25:16 +00:00
giannozz 1eb949ab30 Lines too long 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12882 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-30 07:50:28 +00:00
giannozz 30ead80858 Since the Makefile is already updated: utility "molecularnexafs.f90" by Guido 
Fratesi. Examples and documentation will follow.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12841 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-25 19:43:21 +00:00
giannozz 7ce7d161bf Makefile simplification: TOPDIR is used to define the same LIBOBJS everywhere. 
In case of trouble, see instruction in the make.inc file.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12840 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-25 19:27:31 +00:00
giannozz 1f35f5dc8b Variables iunigk and igk deleted from global variables. Beware: may break some 
codes that rely on them. 


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12674 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-07 13:33:29 +00:00
giannozz 02ce4df8d6 make.sys => make.inc. All other codes using make.sys should modify their build 
mechanism accordingly.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12539 c92efa57-630b-4861-b058-cf58834340f0
 2016-06-25 07:26:50 +00:00
calandra f9f47569d0 Preliminary explanation of the spectra manipulation tool. 
MCB


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12529 c92efa57-630b-4861-b058-cf58834340f0
 2016-06-22 14:41:55 +00:00
calandra 3edfdf5c96 Added not on the non-availability of Hybrid functionals 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12528 c92efa57-630b-4861-b058-cf58834340f0
 2016-06-22 14:39:04 +00:00
calandra b454b9967e Added Oana Bunau contribution to the README file, already present in the 
Doc/ directory.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12527 c92efa57-630b-4861-b058-cf58834340f0
 2016-06-22 14:36:57 +00:00
giannozz df30a665aa Explicit preprocessing produces *_tmp.f90 files instead of *.F90 files, to 
prevent trouble with OS-X. May or may not work (it won't unless configure
is updated: please somebody with v.2.63 of autoconf do it), may turn out to
be obsolete anyway.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12364 c92efa57-630b-4861-b058-cf58834340f0
 2016-04-27 14:53:38 +00:00
giannozz e710e342f3 Removal of unused "iunigk" variable 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12109 c92efa57-630b-4861-b058-cf58834340f0
 2016-02-09 15:08:11 +00:00
giannozz 1fea499fae Since we are in the process of moving stuff around, I think it is a good 
moment to get rid of flib/, whose usefulness is far from obvious. The content
of flib/ is now in Modules/. Many makefiles updated and little more. 

Packages using QE routines should just remove links to flib/flib.a.



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12072 c92efa57-630b-4861-b058-cf58834340f0
 2016-01-26 12:51:02 +00:00
ccavazzoni b9da770dff - Changes for LAXlib 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12062 c92efa57-630b-4861-b058-cf58834340f0
 2016-01-23 20:10:10 +00:00
giannozz e193710eaa Routines invmat, invmat_complex, dinv_matrix, zinv_matrix merged into a small 
module invmat. Should be harmless, but please check.



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12028 c92efa57-630b-4861-b058-cf58834340f0
 2016-01-20 10:34:27 +00:00
giannozz 6c39109188 More removal of unused variables 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11994 c92efa57-630b-4861-b058-cf58834340f0
 2016-01-14 21:02:21 +00:00
giannozz 6ca19ba9f0 XSpectra aligned to latest commit 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11991 c92efa57-630b-4861-b058-cf58834340f0
 2016-01-14 16:57:32 +00:00
ccavazzoni fdf7766648 - FFT Modules replaced by FFTXlib 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11857 c92efa57-630b-4861-b058-cf58834340f0
 2015-11-21 10:37:48 +00:00
giannozz 7f0c8479a5 Miscellaneous cleanup 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11803 c92efa57-630b-4861-b058-cf58834340f0
 2015-10-22 16:17:15 +00:00
calandra 8244b04e8d Too permissive string relation in if, trim(adjustl()) added. 
Thanks to Kane O'Donnell.

MCB


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11787 c92efa57-630b-4861-b058-cf58834340f0
 2015-10-14 20:18:12 +00:00
giannozz b5db8d6d76 Standard F2003 calls to: get_environment_variable, get_command_argument, 
command_argument_count, flush, are used everywhere instead of wrappers.
Some old versions of compilers may no longer work.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11759 c92efa57-630b-4861-b058-cf58834340f0
 2015-09-24 10:24:03 +00:00
spigafi 6f3929611c PGI 15.x complaining about string formatting. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11755 c92efa57-630b-4861-b058-cf58834340f0
 2015-09-23 12:20:28 +00:00
giannozz 0a9b37f8cf Wrapper flush_unit extended to nag compiler. Next step: replace wrapper with 
standard F2003 call FLUSH


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11745 c92efa57-630b-4861-b058-cf58834340f0
 2015-09-22 06:12:49 +00:00
giannozz 9592f95ef4 Wrappers for iargc, getarg, getenv used everywhere. Next step: replace them 
with standard calls if accepted by all relevant compilers


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11744 c92efa57-630b-4861-b058-cf58834340f0
 2015-09-21 21:04:37 +00:00
giannozz c914890b4a More fixes for NAG compiler, activated by -D__NAG, for iargc, getarg intrinsic 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11742 c92efa57-630b-4861-b058-cf58834340f0
 2015-09-20 09:10:55 +00:00
giannozz 561a50bd63 One more declaration of unused variables 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11740 c92efa57-630b-4861-b058-cf58834340f0
 2015-09-19 18:08:55 +00:00
giannozz e7de19c9a5 make.depend updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11723 c92efa57-630b-4861-b058-cf58834340f0
 2015-09-13 10:10:40 +00:00
giannozz 5c2f407950 Some compilers interpret a "!" in first column followed by "$" 
as a directive - better to avoid such syntax


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11714 c92efa57-630b-4861-b058-cf58834340f0
 2015-09-01 07:45:48 +00:00
calandra b641105875 Added the possibility to convolute the spectrum with a lorentzian 
broadening or with a variable width (atan) lorentzian broadening,
see  Eq. 7 and below in
O. Bunau and M. Calandra, PRB 87, 205105 (2013)

This is needed to simulate the Coster-Kroenig effect
in L23 edges (i.e. the L2 are broader than the L3).

Oana Bunau and MCB



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11711 c92efa57-630b-4861-b058-cf58834340f0
 2015-08-27 16:31:23 +00:00
calandra 9bc4ff5749 Stdout improvement for L23 edge, plus polishing. 
MCB



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11710 c92efa57-630b-4861-b058-cf58834340f0
 2015-08-27 13:42:40 +00:00
calandra cbc7a84097 Added name of Oana Bunau in the program. 
In my previous commit I exchange L2 with L3.

MCB



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11705 c92efa57-630b-4861-b058-cf58834340f0
 2015-08-23 19:20:20 +00:00
calandra f3f6c913c0 Spectra manipulation tool 
This small tool allows to

      1) Remove states below a certain energy from the spectrum
           In large gap insulator it should work as the usual
           cut_occupied_states option but it is much much faster
           In metals/semimetals the normal and more time consuming
           option cut_occupied_states=.true. used in XSpectra 
           should work better. The procedure use here can sometimes
           work for metals but care is needed.

      2) For L23 edges, this code generates the full L23 spectrum from
           the L2 edge only. The L3 edge is obtained multiplying by two the
           L2 (branching ration 2.0) and shifting it by the spin-orbit 
           splitting between 2p1/2 and 2p3/2. 
           Thus the spectrum in input must be the L2 edge.

   Instruction on how to use it are in the header of the file
   i.e. cat spectra_manipulation.f90 |more

   More functions to be added in the next days.

 MCB



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11704 c92efa57-630b-4861-b058-cf58834340f0
 2015-08-23 14:22:55 +00:00
calandra d0fd9a36c3 Eliminated edge='L23' as input variable from the examples. 
edge='L2' or edge='L3'.

MCB



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11703 c92efa57-630b-4861-b058-cf58834340f0
 2015-08-23 10:16:46 +00:00
calandra 6d1f373e8d edge should be either L2 or L3 for L23 edges, not L23. 
Added a check in input.

MCB


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11702 c92efa57-630b-4861-b058-cf58834340f0
 2015-08-23 10:14:33 +00:00
calandra 623f613a8d The input variable verbosity was not broadcasted. 
In some machines and under some special nproc/npool
ratios this was causing the code to hang when
verbosity='high'.

MCB


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11701 c92efa57-630b-4861-b058-cf58834340f0
 2015-08-23 09:57:45 +00:00
calandra 610cae153e I forgot to change the output format in my previous 
comment.

MCB


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11698 c92efa57-630b-4861-b058-cf58834340f0
 2015-08-21 14:12:52 +00:00
calandra 327f51519c Corrected minor output error, the final error in the lanczos 
procedure was not printed out, but a logical was printed
out at his place.

MCB


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11697 c92efa57-630b-4861-b058-cf58834340f0
 2015-08-21 14:11:55 +00:00
calandra 2b07fe8b15 I wrote 'elimintated' instead of 'eliminated' 
in my previous commit.
Error is corrected.

MCB


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11696 c92efa57-630b-4861-b058-cf58834340f0
 2015-08-21 12:52:50 +00:00
calandra d848c8bf61 All routines that read and write on files that are 
not stdout are shifted from the main program to 
io_routines.f90 . This includes

read_core_abs
read_save_file
read_header_save_file
write_save_file
read_gamma_file

MCB


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11695 c92efa57-630b-4861-b058-cf58834340f0
 2015-08-21 10:05:48 +00:00
calandra 3c796dfe2f New make.epend 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11694 c92efa57-630b-4861-b058-cf58834340f0
 2015-08-21 09:56:27 +00:00
calandra 2491d7534b Report on elimination of occupied states shifted to subroutine 
MCB


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11693 c92efa57-630b-4861-b058-cf58834340f0
 2015-08-21 09:55:39 +00:00
calandra 4c58ea0c8a Added implicit none in the subroutine and definition 
of nl_init.

MCB


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11692 c92efa57-630b-4861-b058-cf58834340f0
 2015-08-20 18:14:10 +00:00
calandra f80b61694f Writes shifted in more appropriate routines to simplify 
the reading of the code.

MCB



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11691 c92efa57-630b-4861-b058-cf58834340f0
 2015-08-20 18:10:56 +00:00
calandra 8fa96586c1 The attribution of rc is now in a separate subroutine. 
MCB


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11690 c92efa57-630b-4861-b058-cf58834340f0
 2015-08-20 17:58:47 +00:00
calandra 9d86d3f4c5 In the spirit of having a simplified main program 
the check of the orthogonality of k and epsilon as well
as the conversion from crystal to cartesian coordinates
of polarization and k-vector is shifted to a new routine.

The attribution of r_c and r_paw is also set to the
previous version of the code.

MCB



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11689 c92efa57-630b-4861-b058-cf58834340f0
 2015-08-20 17:39:49 +00:00
calandra f1ce2b4303 Attribution of rc and r_paw modified. 
MCB


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11686 c92efa57-630b-4861-b058-cf58834340f0
 2015-08-20 14:56:44 +00:00
calandra 366a2cd225 Corrected reference results for the diamond example 
(after Mas/Cabaret bug)

MCB



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11685 c92efa57-630b-4861-b058-cf58834340f0
 2015-08-20 14:45:04 +00:00
calandra 681335fee6 Corrected reference results for the NiO example 
(after Mas/Cabaret bug)

MCB



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11684 c92efa57-630b-4861-b058-cf58834340f0
 2015-08-20 14:31:33 +00:00
calandra 8be70f4580 Corrected reference for the SiO2 example 
(after Mas/Cabaret bug).

MCB



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11683 c92efa57-630b-4861-b058-cf58834340f0
 2015-08-20 14:27:58 +00:00
calandra 0c0e1afa63 WARNING: This commit corrects a major error introduced 
by Nadejda Mas and Delphine Cabaret in their last commit.
This error affects all results for dipolar and quadrupolar
K-edge. L2,3 edges are correct. 
More commits of examples will follow.

MCB


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11682 c92efa57-630b-4861-b058-cf58834340f0
 2015-08-20 14:05:05 +00:00
spigafi d57d3f6c70 Intel 14.x was complaining ... 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11670 c92efa57-630b-4861-b058-cf58834340f0
 2015-08-07 12:18:43 +00:00
giannozz 461d7eb30e make.depend updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11661 c92efa57-630b-4861-b058-cf58834340f0
 2015-07-29 14:16:28 +00:00
calandra 1ee55fc8d5 xanes_dipole and xanes_quadrupole are now 
in separated files.

MCB


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11655 c92efa57-630b-4861-b058-cf58834340f0
 2015-07-24 16:15:29 +00:00
calandra a8db79809b In order to easy the understanding of the program 
flow I have displaced many writes to stdout to 
routine stdout. More writes have to be shifted
in routines in the future.

MCB


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11654 c92efa57-630b-4861-b058-cf58834340f0
 2015-07-24 16:09:39 +00:00
calandra 0e10dc8146 All input file reading and some of the check transferred 
to a new routine read_input_and_bcast.f90

O. Bunau and MCB



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11653 c92efa57-630b-4861-b058-cf58834340f0
 2015-07-23 21:31:57 +00:00
calandra b679e8a350 git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11652 c92efa57-630b-4861-b058-cf58834340f0 2015-07-23 20:27:53 +00:00
calandra 1699068727 The default values of the namelist are now in a 
seprate routine.

MCB


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11651 c92efa57-630b-4861-b058-cf58834340f0
 2015-07-23 20:26:09 +00:00
calandra 6cf7006231 Example of the calculation of the L23 edge in Cu. 
O. Bunau and MCB



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11650 c92efa57-630b-4861-b058-cf58834340f0
 2015-07-23 20:10:22 +00:00
calandra 026aca7806 Added reference to L23 implementation, 
Added explanation for new input variables for L23 edges,

O. Bunau and MCB


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11648 c92efa57-630b-4861-b058-cf58834340f0
 2015-07-23 16:33:08 +00:00
calandra 9beaeadf02 Added citation to Phys. Rev. B 87, 205105 (2013) 
O. Bunau and MCB


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11647 c92efa57-630b-4861-b058-cf58834340f0
 2015-07-23 16:07:03 +00:00
calandra e0c6adbce1 plot_xanes_dipole.f90 and plot_xanes_quadrupole.f90 
have been displaced in a separate file to improve 
readability and future codes developments.

MCB


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11646 c92efa57-630b-4861-b058-cf58834340f0
 2015-07-23 16:03:20 +00:00
calandra c752bec5aa Updated Makefile 
MCB


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11645 c92efa57-630b-4861-b058-cf58834340f0
 2015-07-23 16:00:51 +00:00
calandra c09615f756 All the lanczos routines have been displaced in a separate 
file to improve readability and code development.

MCB


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11644 c92efa57-630b-4861-b058-cf58834340f0
 2015-07-23 15:58:45 +00:00
calandra 5bdea6b8ba Small changes in the parallelization part. 
O. Bunau and MCB


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11643 c92efa57-630b-4861-b058-cf58834340f0
 2015-07-23 14:40:43 +00:00
calandra 017108eafd Small bugs introduced in merging L23 with K edges corrected 
O. Bunau and MCB


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11642 c92efa57-630b-4861-b058-cf58834340f0
 2015-07-23 14:39:47 +00:00
calandra e3c423edf8 Removed redondant module fpi and redondant function 
float2int , replaced with intrinsic function nint


O. Bunau and MCB


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11641 c92efa57-630b-4861-b058-cf58834340f0
 2015-07-23 09:43:30 +00:00
calandra da46a9ebca Redundant routine lower2upper removed from the module 
O. Bunau and MCB


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11640 c92efa57-630b-4861-b058-cf58834340f0
 2015-07-23 09:35:02 +00:00
calandra 2ec92990e7 Bug in a call to xanes_dipole_general_edge, verbosity missing, 
corrected. Affecting only L23 calculations.

O. Bunau and MCB


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11639 c92efa57-630b-4861-b058-cf58834340f0
 2015-07-23 09:33:26 +00:00
giannozz f588341f17 make.depend updated (or else XSpectra doesn't compile) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11638 c92efa57-630b-4861-b058-cf58834340f0
 2015-07-23 06:34:54 +00:00
calandra 6b9d41a525 Update in the Makefile for all modifications carried out today. 
M


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11637 c92efa57-630b-4861-b058-cf58834340f0
 2015-07-22 16:53:48 +00:00
calandra aa58ed925c Included in module gaunt_mod.f90 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11636 c92efa57-630b-4861-b058-cf58834340f0
 2015-07-22 16:52:31 +00:00
calandra b37f3e6bb1 plot xanes dipole generalized to the case of an L edge 
O. Bunau and MCB



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11635 c92efa57-630b-4861-b058-cf58834340f0
 2015-07-22 15:35:53 +00:00
calandra b9e7cd03c3 write_save_file adapted to the general edge 
(mygetK <--------> getE)

O. Bunau and MCB


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11634 c92efa57-630b-4861-b058-cf58834340f0
 2015-07-22 14:30:15 +00:00
calandra cf1b31c7d8 This routine allows to calculate the dipolar cross section 
for a general edge.

Still to be finished testing.

O. Bunau and MCB


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11633 c92efa57-630b-4861-b058-cf58834340f0
 2015-07-22 14:13:49 +00:00
calandra 30503d8d83 New module including getE, gaunt coefficients and 3j symbols. 
MCB


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11632 c92efa57-630b-4861-b058-cf58834340f0
 2015-07-22 11:27:16 +00:00
calandra 38719bff3d Wigner3j displaced in a new module 
MCB


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11631 c92efa57-630b-4861-b058-cf58834340f0
 2015-07-22 11:25:39 +00:00
calandra 69c7db0689 This routine select n and l of the initial state. 
O. Bunau and MCB


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11630 c92efa57-630b-4861-b058-cf58834340f0
 2015-07-22 09:40:46 +00:00
calandra ae62e833ab Routine getE.f90 is removed and inserted in a different module. 
Modification to makefile , modules and xspectra to include 
L23 edge calculation (still partial).
New routine reading core wfc choosing the state to be read.

O. Bunau and MCB

M


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11629 c92efa57-630b-4861-b058-cf58834340f0
 2015-07-22 09:40:12 +00:00
calandra a76438bcd1 Variable nl_init introduced. These variables determine the 
value of the n and l quantum numbers for the initial state.

O. Bunau and M. Calandra


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11628 c92efa57-630b-4861-b058-cf58834340f0
 2015-07-21 20:19:11 +00:00
calandra 4859b5eb6d Introduced input variables for L2,3 calculation. 
O. Bunau and M. Calandra


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11627 c92efa57-630b-4861-b058-cf58834340f0
 2015-07-21 20:06:59 +00:00
calandra 6c4bf644ad Introduced variables for L2,3 calculation 
O. Bunau and MCB



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11626 c92efa57-630b-4861-b058-cf58834340f0
 2015-07-21 20:02:52 +00:00
calandra a1f3395f7a Routine calculating Wigner 3j symbols. 
O. Bunau and MCB



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11625 c92efa57-630b-4861-b058-cf58834340f0
 2015-07-21 19:55:36 +00:00
calandra b68476e0e8 Gaunt coefficients necessary for the general edge code. 
O. Bunau and MCB


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11624 c92efa57-630b-4861-b058-cf58834340f0
 2015-07-21 19:54:28 +00:00
calandra b2ed9f69d0 This routine has a table with all K1, L1, L2, L3 through the periodic table. 
It will replace mygetK.f90 when I will finish including all L2,3 code.

O. Bunau and MCB


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11623 c92efa57-630b-4861-b058-cf58834340f0
 2015-07-21 19:53:30 +00:00
calandra 0432b5fd41 Minor bug introduce in last commit by Cabaret/Mas corrected, 
default values of k and epsilon must be ortogonal.

M


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11622 c92efa57-630b-4861-b058-cf58834340f0
 2015-07-21 19:47:32 +00:00
calandra 772057d7e3 1) Output of homo and lumo in XSpectra made compatible with 
changes in the default homo/lumo value (+/- 1E+6) in the 
modified QE routine PW/src/print_ks_energies.f90   .

2) Improvement of the output format for a large
   number of k-points.

3) Replacement of two remarks  in the code (commented lines).

by Nadejda Mas



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11611 c92efa57-630b-4861-b058-cf58834340f0
 2015-07-09 09:46:23 +00:00
giannozz de3f8e56cb Recently added redundant code merged 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11316 c92efa57-630b-4861-b058-cf58834340f0
 2015-01-20 08:07:52 +00:00
calandra 0119ea51c9 New reference for the examples. These are compatible with the new 
I/O modifications carried out by Nadejda Mas and Delphine Cabaret

MCB


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11276 c92efa57-630b-4861-b058-cf58834340f0
 2014-11-19 21:56:05 +00:00
calandra 0c9e6e5210 Updated examples for XSpectra, 
by Nadejda Mas and Delphine Cabaret

MCB


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11275 c92efa57-630b-4861-b058-cf58834340f0
 2014-11-19 21:53:30 +00:00
calandra ee86c5c8de Added desctiption of xe0. 
Added Acknwoledgement to Nadejda Mas and Delphine Cabaret




git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11274 c92efa57-630b-4861-b058-cf58834340f0
 2014-11-19 21:45:57 +00:00
calandra 648c4d735a Restyling of XSpectra I/O, 
by Nadejda Mas and Delphine Cabaret.

The variable ef_r, used to eliminate the occupied states
from the spectrum has been replaced by

xe0              real(DP)                                          DEFAULT=1.d4
                 energy-zero for the spectrum in eV 
                 - must be set to the Fermi level if xonly_plot is .true. 
                   and the version of x_save_file is 1
                   (written with a previous version of the code).
                 - can also be used to set the zero energy for the calculation
                   of the spectrum at an other value than the Fermi energy
                   (for example, for an insulator, in the middle of the gap) 

if the default value is given then the occupied states are eliminated from the
Fermi level.

MCB


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11273 c92efa57-630b-4861-b058-cf58834340f0
 2014-11-19 21:39:10 +00:00
giannozz e1451f6d75 Files make.depend updated 
Script generating make.depend temporarily modified so that it doesn't produce 
invalid make.depend files due to references to (missing unless installed)
environ modules
Version number updated to 5.0.99 (got the message?)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10844 c92efa57-630b-4861-b058-cf58834340f0
 2014-04-04 09:36:29 +00:00
calandra 9058a0d6be New Makefile 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10831 c92efa57-630b-4861-b058-cf58834340f0
 2014-04-01 08:57:34 +00:00
calandra 31375b7417 This routine reads k_points from input. 
Before it was in read_file_xanes.f90

MCB


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10830 c92efa57-630b-4861-b058-cf58834340f0
 2014-04-01 08:57:04 +00:00
calandra cbfd1611d0 The possibility of reading reconstructio files from paratec 
is now obsolete and completely useless.
I removed it.

MCB


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10829 c92efa57-630b-4861-b058-cf58834340f0
 2014-03-31 14:50:42 +00:00
calandra 62152ce66d git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10827 c92efa57-630b-4861-b058-cf58834340f0 2014-03-31 14:29:39 +00:00
calandra 29b782967e Changed name in the end soubroutine, forgot in my 
previous comment


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10826 c92efa57-630b-4861-b058-cf58834340f0
 2014-03-31 14:29:14 +00:00
calandra efb2331919 The initialization of XSpectra (read_file) is now the same of 
QE so that it is not necessary to carry out additional update
eache time the PW/read_file.f90 is changed. I have also
fixed bugs with the lda+u case that was not working
anymore after the recent changes in dft+u routines.

MCB


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10825 c92efa57-630b-4861-b058-cf58834340f0
 2014-03-31 14:26:59 +00:00
giannozz 7c01062ba0 Final (?) set of changes to the build system, especially for Windows (Axel) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10590 c92efa57-630b-4861-b058-cf58834340f0
 2013-11-07 21:06:06 +00:00
giannozz 54aa35ab00 More changes to the build system for MinGW by Axel, more Makefile cleanup 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10586 c92efa57-630b-4861-b058-cf58834340f0
 2013-11-06 20:45:58 +00:00
giannozz 195a2528d2 Final round of missing communicators in mp_bcast; "make all" always stoping 
in case of compilation errors (Axel)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10582 c92efa57-630b-4861-b058-cf58834340f0
 2013-11-06 14:11:52 +00:00
giannozz d506d7c6cd Fixed compilation of XSpectra, broken after changes in parallel modules 
(XSpectra is not compiled by "make all"). Changes should be harmless but
it has to be verified.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10575 c92efa57-630b-4861-b058-cf58834340f0
 2013-11-04 17:09:09 +00:00
giannozz e0086b6882 The IFLAGS variable is set in make.sys to a value that works if sources are 
one directory down, not two directories down. Now it is explicitly set to
something (hopefully) appropriate everywhere. Note that include/f_defs.h 
is obsolete and shouldn't be included (it is still in GWW and TDDFPT).


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10446 c92efa57-630b-4861-b058-cf58834340f0
 2013-08-26 16:36:27 +00:00
giannozz 8a89b12efb Wrong usage of "nwordwfcU" 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10237 c92efa57-630b-4861-b058-cf58834340f0
 2013-05-08 10:47:54 +00:00
giannozz d6f0c24900 Variable "swfcatom" moved out of module "ldaU" into module "basis". The 
latter moved to a separate file called "atomic_wfc_mod.f90". It is slightly 
confusing right now but it will be cleaned up later. No real changes.
More OpenMP parallelization of Hubbard force calculation.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10209 c92efa57-630b-4861-b058-cf58834340f0
 2013-04-30 18:09:31 +00:00
giannozz 6cd06a15fe Aligned with last commit (orthonormalization of atomic wavefunctions 
in a single routine)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10191 c92efa57-630b-4861-b058-cf58834340f0
 2013-04-26 15:27:45 +00:00
giannozz 10995ecbbd Examples for XSPECTRA now work again 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10187 c92efa57-630b-4861-b058-cf58834340f0
 2013-04-25 13:57:29 +00:00
giannozz c8023e3d04 XSPECTRA adapted to recent changes in DFT+U: only atomic wavefunctions 
with Hubbard U corrections are stored and used. Should work but no warranty


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10186 c92efa57-630b-4861-b058-cf58834340f0
 2013-04-25 13:25:25 +00:00
giannozz 0490c94173 make.depend updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10180 c92efa57-630b-4861-b058-cf58834340f0
 2013-04-22 13:54:25 +00:00
giannozz 22f37c931d There is (since a long time) a dangerous confusion in the definition of 
"nwordwfc". In PW/ it is "the number of complex words in wavefunctions"; 
in PP it is twice that much. The first definition is the one used in the 
"buffer" stuff for I/O; the second definition is the "historic" one, used 
for the old diropn/davcio stuff. One of these days I'll align everybody to
the first definition. Meanwhile, XSpectra aligned to the new definition.
Please check for collateral damages/


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10063 c92efa57-630b-4861-b058-cf58834340f0
 2013-03-18 16:21:57 +00:00
giannozz 2a4b284d07 Changed the "open_buffer" call. It is no longer needed to specify the 
maximum number of record. Better to specify with a flag if writing to a
RAM buffer than using tricks such as negative units. BEWARE: may break 
things *but it shouldn't)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10056 c92efa57-630b-4861-b058-cf58834340f0
 2013-03-13 21:17:31 +00:00
giannozz 2f1d6fe097 Numeric constant given a name (ry_to_ghz) and moved to constants.f90; 
make.depend updated; misc. minor things


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10015 c92efa57-630b-4861-b058-cf58834340f0
 2013-02-26 10:03:47 +00:00
giannozz c44dd0535d Further attempt of a I/O cleanup. BEWARE: it may break a number of things. 
1) wfc_dir is always set to something sensible: either its value or tmp_dir
2) files containing wavefunctions and the like in pw.x are stored in wfc_dir,
   always; no need to save, modify, reset tmp_dir
3) with the exception of TDDFPT, all other codes do not read wfc_dir. Thus,
   wfc_dir is set to tmp_dir by read_file(), since in any case it is where 
   it is looking for wavefunctions
4) TDDFPT reads and uses wfc_dir; for the time being, wfc_dir is set to
   either its value or to "undefined", in order to keep compatibility with 
   its usage in TDDFPT. The setting is done AFTER read_file is called
May or may not work. I hope it does.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9965 c92efa57-630b-4861-b058-cf58834340f0
 2013-02-12 16:42:54 +00:00
giannozz 716bd5c893 Reference to unused routine removed 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9878 c92efa57-630b-4861-b058-cf58834340f0
 2013-01-28 17:43:17 +00:00
giannozz f154ffc2fc Cleanup of image-related variables tha should no longer be in PW or CP; 
make.depend updated, added clarification on how to run examples with images


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9782 c92efa57-630b-4861-b058-cf58834340f0
 2013-01-16 12:53:40 +00:00
dalcorso 1ddcaecc26 Small change to output of ld1.x, and compilation problem. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9721 c92efa57-630b-4861-b058-cf58834340f0
 2012-12-17 08:45:42 +00:00
ccavazzoni 79bd936e5f - new dependencies 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9232 c92efa57-630b-4861-b058-cf58834340f0
 2012-07-26 15:40:55 +00:00
marsamos 96bef56c2b small modif in XSPECTRA Doc 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8970 c92efa57-630b-4861-b058-cf58834340f0
 2012-05-10 14:32:26 +00:00
giannozz 56b0ca1402 Cleanup of the "divide" routine. I also change the order of arguments 
so that input variables come first, output variables last. Minor 
documentatin updates


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8697 c92efa57-630b-4861-b058-cf58834340f0
 2012-02-20 15:47:33 +00:00
marsamos 7ffce9cfd6 divide now with argument comm. all calls 
have been changed



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8692 c92efa57-630b-4861-b058-cf58834340f0
 2012-02-20 09:34:55 +00:00
paulatto eebb8de9ec I've modified h_psiq in order to accept one more argument (the igkq mapping) and get rid of those if/then conditions. 
I would also suggest we should try really hard to NOT introduce this kind of hacks, especially not in core subroutines.



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8622 c92efa57-630b-4861-b058-cf58834340f0
 2012-02-13 15:06:05 +00:00
giannozz 4de42518ea No reason to have both __PARA and __MPI preprocessing options: they have the same meaning. __MPI is more explicit, so I am keeping it 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8572 c92efa57-630b-4861-b058-cf58834340f0
 2012-02-02 22:12:26 +00:00
giannozz 7604de2a06 Compilation problems 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8570 c92efa57-630b-4861-b058-cf58834340f0
 2012-02-02 16:27:41 +00:00
marsamos 59d6818a9b PW/src PW/tools compiling makedeps updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8335 c92efa57-630b-4861-b058-cf58834340f0
 2011-12-14 17:33:33 +00:00
giannozz 9fec210ddc Conversion constant rytoev 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8279 c92efa57-630b-4861-b058-cf58834340f0
 2011-11-26 08:48:10 +00:00
calandra 228ce58e33 Second replacement of path forgot in my previous commit. 
MCB



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8273 c92efa57-630b-4861-b058-cf58834340f0
 2011-11-22 13:07:21 +00:00
calandra a5597000e2 Modifications: 
1) upf2core is now in XSpectra/tools, path updated
2) The sibol of the atoms with core hole of the kind Si_h do
   not work properly, riplaced with Sih

MCB


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8272 c92efa57-630b-4861-b058-cf58834340f0
 2011-11-22 12:55:38 +00:00
giannozz a90d165239 paranoid compare, should remove any problem with spaces 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8256 c92efa57-630b-4861-b058-cf58834340f0
 2011-11-18 17:31:51 +00:00
marsamos 1278a44a26 NEB has new dir structure. Doc is not complete. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8078 c92efa57-630b-4861-b058-cf58834340f0
 2011-08-12 08:29:45 +00:00
marsamos 8bddb2b7fa modif examples in XSpectra according to the new structure 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8067 c92efa57-630b-4861-b058-cf58834340f0
 2011-08-09 14:04:56 +00:00
marsamos 0a489bacb1 XSpectra re-organized. Fix compilation problems with pw/read_file 
and the new pseudo_read_mod



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8065 c92efa57-630b-4861-b058-cf58834340f0
 2011-08-09 13:09:50 +00:00
marsamos 070a5ff194 useless dependence with gipaw eliminated from Makefile. Some fix 
in read_file_xspectra after realspace_grid changes.



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8018 c92efa57-630b-4861-b058-cf58834340f0
 2011-07-28 11:55:36 +00:00
ccavazzoni 8040dea31d - grid data structure merged with the fft data structure. 
Now all variables regarding real space grid, fft and 
  their parallelization are contained into the objects:
  dfftp (dense grid) 
  dffts (smooth grid)



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7973 c92efa57-630b-4861-b058-cf58834340f0
 2011-07-14 22:14:15 +00:00
dceresoli 25e76e0597 k-points are in start_k, not input_parameters. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7806 c92efa57-630b-4861-b058-cf58834340f0
 2011-05-18 08:59:21 +00:00
dceresoli 41868e3a7d Moved files from the GIPAW directory into XSpectra. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7790 c92efa57-630b-4861-b058-cf58834340f0
 2011-05-17 10:24:37 +00:00
giannozz 5470ff7c9c Standard for empty character variable is ' ', not '' 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7766 c92efa57-630b-4861-b058-cf58834340f0
 2011-05-11 08:03:44 +00:00
giannozz ae0dc2710b read_file_xspectra updated: it didn't contain the changes made to read_file 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7674 c92efa57-630b-4861-b058-cf58834340f0
 2011-04-08 09:39:08 +00:00
giannozz f2a15f2747 make.depend updated; fixed mpi initialization in (seldom-used) xctest.f90 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7436 c92efa57-630b-4861-b058-cf58834340f0
 2011-01-23 16:14:41 +00:00
giannozz 59617dd793 Almost final merge of G-vector generation between PW and CP: 
- Grid dimensions for both dense and smooth grids are in Modules/griddim.f90
- Variables describing  G vectors and their mapping onto FFT grids (both
  dense and smooth) are in Modules/recvec.f90
- FFT descriptors are defined in Modules/fft_types.f90
- Variables describing G-vector distribution across processors are
  contained in Modules/stick_base.f90
- Distribution across processors of G vectors in sticks and planes
  is performed in Modules/stick_set.f90, routine pstickset, which
  also initializes FFT descriptors
- G vectors and their mapping onto FFT grids are calculated in
  Modules/recvec_subs.f90 (routine ggen: a modified version of PW one,
  replacing the CP one ggencp)
Testing is very limited but given the kind of modifications there should
be no major problem, I hope.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7384 c92efa57-630b-4861-b058-cf58834340f0
 2011-01-05 16:04:54 +00:00
giannozz 3ee0e520b6 More variable unification: module gvecs and gsmooth merged (new name: gvecs), 
module gvect, gvecp, reciprocal_vectors merged (new name: gvect)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7348 c92efa57-630b-4861-b058-cf58834340f0
 2010-12-24 10:19:22 +00:00
giannozz a869becb55 More variable harmonization: ig1,ig2,ig3 => mill 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7278 c92efa57-630b-4861-b058-cf58834340f0
 2010-12-05 13:07:09 +00:00
giannozz 473a19205a All references to EE/ subdirectory and to libraries in Multigrid/ removed. 
Calls to variables and routines in EE/ commented, for the time being.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7226 c92efa57-630b-4861-b058-cf58834340f0
 2010-11-18 15:49:00 +00:00
degironc ad36fda0e1 just a Copyright statemet added in a few files 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7209 c92efa57-630b-4861-b058-cf58834340f0
 2010-11-12 21:44:47 +00:00
degironc dd216a78ba missing dependency 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7189 c92efa57-630b-4861-b058-cf58834340f0
 2010-11-02 22:58:38 +00:00
giannozz 08d96590f9 More merge of grid dimensions: 
1) variables nrxx, nr[123][x] moved from gvect to grid_dimensions
2) when the FFT descriptor, fdfftp, is presewnt, values contained
   in the descriptor are used instead
Beware unintended side effects.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7167 c92efa57-630b-4861-b058-cf58834340f0
 2010-10-26 08:28:22 +00:00
giannozz 77648909ed Variable nrxxs removed from module gvect. Either the value in module 
smooth_grid_dimensions or in dffts%nnr is used instead. Lots of changes
but nothing substantial. Beware unintended side effects


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7164 c92efa57-630b-4861-b058-cf58834340f0
 2010-10-24 08:05:12 +00:00
giannozz 9ac1c4ecaf Remove dependency of XSpectra upon PP. Cleanup of calculations of dependencies 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7162 c92efa57-630b-4861-b058-cf58834340f0
 2010-10-22 16:36:36 +00:00
giannozz 893be56652 removal of unused variables 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7069 c92efa57-630b-4861-b058-cf58834340f0
 2010-09-02 10:21:40 +00:00
giannozz ff272cedd0 Xspectra updated with new fft + missing davcio in module 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7052 c92efa57-630b-4861-b058-cf58834340f0
 2010-08-31 14:41:31 +00:00